GENERAL INFO

Title: 000252690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.626322158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2201 4.1706 -0.0012 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1371 -77.3461 -72.0473 3.1424 -0.0010 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -535.626326231 Eh
Zero-point correction 0.151759 Eh
Thermal correction to Energy 0.161364 Eh
Thermal correction to Enthalpy 0.162308 Eh
Thermal correction to Gibbs Free Energy 0.116897 Eh
Sum of electronic and zero-point Energies -535.474567 Eh
Sum of electronic and thermal Energies -535.464962 Eh
Sum of electronic and thermal Enthalpies -535.464018 Eh
Sum of electronic and thermal Free Energies -535.509429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4263 -4.1545 0.0012 4.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9541 -77.6639 -72.0478 -1.5163 0.0007 0.0042

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